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https://hdl.handle.net/10119/20327
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| Title: | Molecular dynamics simulation of polymer electrolyte membrane for understanding structure and proton conductivity at various hydration levels using neural network potential |
| Authors: | Taborosi, Attila
Aoki, Kentaro
Zettsu, Nobuyuki
Koyama, Michihisa
Nagao, Yuki |
| Keywords: | polymer electrolyte
alkyl sulfonated polyimide
molecular dynamics
neural network potential
structural features
water uptake
proton conductivity |
| Issue Date: | 2025-03-26 |
| Publisher: | American Chemical Society |
| Magazine name: | Macromolecules |
| Volume: | 58 |
| Number: | 7 |
| Start page: | 3720 |
| End page: | 3727 |
| DOI: | 10.1021/acs.macromol.4c02607 |
| Abstract: | Alkyl sulfonated polyimides (ASPIs), as alternative polymer electrolyte for fuel cells, are known to exhibit lyotropic liquid crystalline behavior upon water uptake, forming organized lamellar structures and achieving high proton conductivity. Previous experimental studies have shown that ASPIs with planar backbones exhibit enhanced proton conductivity (0.2 S/cm) compared to those with bent backbones (0.03 S/cm). To explain this difference at the atomistic level, molecular dynamics simulations were conducted using universal neural network potential. The appearance of monomer unit length in planar ASPIs, indicating higher molecular order, was found to correlate with higher proton conductivity compared to bent ASPIs. Despite the similar deprotonation and solvation of sulfonic acid groups in both planar and bent ASPIs, the proton conductivity was independent of these factors. Directional mean square displacement analysis provided further insights into the differences in the proton conductivity between planar and bent types. |
| Rights: | Attila Taborosi, Kentaro Aoki, Nobuyuki Zettsu, Michihisa Koyama, Yuki Nagao, Macromolecules 2025, 58, 7, 3720–3727. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Macromolecules, copyright (c) American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.macromol.4c02607. |
| URI: | https://hdl.handle.net/10119/20327 |
| Material Type: | author |
| Appears in Collections: | c10-1. 雑誌掲載論文 (Journal Articles)
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